3,4-Methylenedioxybenzyl methylsulfone

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  • Identifiers

    CAS number
    861151-31-7

    Molecular formula
    C9H10O4S

    SMILES
    CS(=O)(=O)CC1=CC2=C(C=C1)OCO2

    Safety labels

  • Odor profile

    Fragrance
    Roasted 40.35%
    Meaty 34.38%
    Odorless 33.32%
    Cooked 32.06%
    Sulfurous 30.42%
    Savory 27.9%
    Burnt 27.88%
    Nutty 22.14%
    Onion 20.26%
    Sweet 18.87%

     

    Flavor
    Bitter 52.76%
    Bread crust 21.1%
    Taco 21.05%
    Roasted peanuts 20.73%
    Scallion 19.97%
    Nutty 19.91%
    Lovage 19.88%
    Nitrile 19.85%
    Indole 19.64%
    Very strong 19.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.35 (weak base)

    Molecular weight
    214.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    447°C

    Flash point

    • 208.83 ˚C est.

  • Synonyms

    • Benfon
    • 3,4-Methylenedioxybenzyl methylsulfone
    • UNII-4W601CSX19
    • 4W601CSX19
    • 1,3-Benzodioxole, 5-((methylsulfonyl)methyl)-
    • 861151-31-7
    • 3,4-Methylenedioxybenzyl methylsulfone [INCI]
    • DTXSID90235405
    • RefChem:91260
    • DTXCID50157896
    • SCHEMBL924831
    • 5-[(Methanesulfonyl)methyl]-2H-1,3-benzodioxole
    • Q27260583
    • 861151-31-7

  • Applications

    3,4-Methylenedioxybenzyl methylsulfone is primarily used as an intermediate in organic synthesis and as a specialized building block in chemical manufacturing. It is commonly evaluated as a precursor for MDB-type protecting-group strategies in multi-step syntheses, enabling selective functional-group manipulation in complex molecules. The sulfone-containing framework also supports its use as a reactive building block for specialty polymers and materials where sulfonyl linkages contribute to thermal and chemical stability. In research and development, it accompanies method development and library synthesis in medicinal and agrochemical programs, and it may appear in fragrance or flavor chemistry as a niche intermediate. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.83
    methanol 87.43
    isopropanol 18.05
    water 6.48
    ethyl acetate 57.18
    n-propanol 20.07
    acetone 187.58
    n-butanol 13.38
    acetonitrile 128.9
    DMF 503.27
    toluene 7.05
    isobutanol 12.66
    1,4-dioxane 114.38
    methyl acetate 91.91
    THF 102.59
    2-butanone 97.59
    n-pentanol 12.02
    sec-butanol 17.84
    n-hexane 1.45
    ethylene glycol 69.96
    NMP 336.03
    cyclohexane 2.78
    DMSO 467.86
    n-butyl acetate 33.05
    n-octanol 14.96
    chloroform 67.11
    n-propyl acetate 40.96
    acetic acid 111.77
    dichloromethane 83.58
    cyclohexanone 91.15
    propylene glycol 39.22
    isopropyl acetate 31.9
    DMAc 372.2
    2-ethoxyethanol 94.45
    isopentanol 12.25
    n-heptane 1.95
    ethyl formate 60.25
    1,2-dichloroethane 59.72
    n-hexanol 14.17
    2-methoxyethanol 172.64
    isobutyl acetate 19.03
    tetrachloromethane 7.62
    n-pentyl acetate 17.98
    transcutol 287.42
    n-heptanol 8.81
    ethylbenzene 7.27
    MIBK 29.62
    2-propoxyethanol 69.29
    tert-butanol 21.98
    MTBE 18.69
    2-butoxyethanol 32.1
    propionic acid 55.33
    o-xylene 9.74
    formic acid 167.6
    diethyl ether 33.33
    m-xylene 6.7
    p-xylene 9.99
    chlorobenzene 21.77
    dimethyl carbonate 71.33
    n-octane 0.91
    formamide 327.32
    cyclopentanone 133.85
    2-pentanone 54.38
    anisole 50.78
    cyclopentyl methyl ether 34.64
    gamma-butyrolactone 159.45
    1-methoxy-2-propanol 90.09
    pyridine 67.03
    3-pentanone 61.72
    furfural 216.03
    n-dodecane 1.14
    diethylene glycol 122.98
    diisopropyl ether 9.16
    tert-amyl alcohol 22.08
    acetylacetone 126.35
    n-hexadecane 1.3
    acetophenone 66.54
    methyl propionate 70.12
    isopentyl acetate 28.08
    trichloroethylene 121.69
    n-nonanol 14.08
    cyclohexanol 16.18
    benzyl alcohol 36.35
    2-ethylhexanol 11.96
    isooctanol 7.95
    dipropyl ether 19.81
    1,2-dichlorobenzene 32.03
    ethyl lactate 43.9
    propylene carbonate 81.26
    n-methylformamide 213.97
    2-pentanol 9.67
    n-pentane 1.12
    1-propoxy-2-propanol 45.74
    1-methoxy-2-propyl acetate 58.16
    2-(2-methoxypropoxy) propanol 80.0
    mesitylene 5.4
    ε-caprolactone 77.99
    p-cymene 9.3
    epichlorohydrin 139.96
    1,1,1-trichloroethane 29.39
    2-aminoethanol 53.01
    morpholine-4-carbaldehyde 317.86
    sulfolane 220.4
    2,2,4-trimethylpentane 0.91
    2-methyltetrahydrofuran 52.86
    n-hexyl acetate 30.7
    isooctane 0.59
    2-(2-butoxyethoxy)ethanol 81.24
    sec-butyl acetate 24.3
    tert-butyl acetate 33.17
    decalin 1.88
    glycerin 122.23
    diglyme 176.33
    acrylic acid 85.21
    isopropyl myristate 15.86
    n-butyric acid 37.9
    acetyl acetate 56.52
    di(2-ethylhexyl) phthalate 21.38
    ethyl propionate 46.43
    nitromethane 384.83
    1,2-diethoxyethane 54.92
    benzonitrile 45.52
    trioctyl phosphate 14.77
    1-bromopropane 15.17
    gamma-valerolactone 214.23
    n-decanol 11.02
    triethyl phosphate 28.89
    4-methyl-2-pentanol 7.38
    propionitrile 43.57
    vinylene carbonate 89.54
    1,1,2-trichlorotrifluoroethane 172.7
    DMS 58.23
    cumene 6.42
    2-octanol 6.87
    2-hexanone 41.84
    octyl acetate 20.51
    limonene 12.69
    1,2-dimethoxyethane 190.41
    ethyl orthosilicate 22.91
    tributyl phosphate 21.52
    diacetone alcohol 51.28
    N,N-dimethylaniline 34.83
    acrylonitrile 87.33
    aniline 24.0
    1,3-propanediol 48.92
    bromobenzene 16.04
    dibromomethane 36.25
    1,1,2,2-tetrachloroethane 86.81
    2-methyl-cyclohexyl acetate 31.12
    tetrabutyl urea 33.91
    diisobutyl methanol 8.2
    2-phenylethanol 29.08
    styrene 9.85
    dioctyl adipate 31.99
    dimethyl sulfate 149.83
    ethyl butyrate 36.47
    methyl lactate 80.92
    butyl lactate 27.69
    diethyl carbonate 33.4
    propanediol butyl ether 47.58
    triethyl orthoformate 29.64
    p-tert-butyltoluene 8.12
    methyl 4-tert-butylbenzoate 43.65
    morpholine 110.62
    tert-butylamine 10.36
    n-dodecanol 8.81
    dimethoxymethane 159.61
    ethylene carbonate 62.48
    cyrene 85.57
    2-ethoxyethyl acetate 41.14
    2-ethylhexyl acetate 23.69
    1,2,4-trichlorobenzene 42.76
    4-methylpyridine 51.26
    dibutyl ether 17.41
    2,6-dimethyl-4-heptanol 8.2
    DEF 99.61
    dimethyl isosorbide 111.98
    tetrachloroethylene 54.88
    eugenol 48.82
    triacetin 60.71
    span 80 43.24
    1,4-butanediol 26.01
    1,1-dichloroethane 32.49
    2-methyl-1-pentanol 11.82
    methyl formate 190.37
    2-methyl-1-butanol 12.65
    n-decane 1.73
    butyronitrile 29.25
    3,7-dimethyl-1-octanol 15.1
    1-chlorooctane 7.64
    1-chlorotetradecane 3.83
    n-nonane 1.53
    undecane 1.37
    tert-butylcyclohexane 1.25
    cyclooctane 1.06
    cyclopentanol 20.86
    tetrahydropyran 41.37
    tert-amyl methyl ether 20.31
    2,5,8-trioxanonane 139.3
    1-hexene 4.99
    2-isopropoxyethanol 51.07
    2,2,2-trifluoroethanol 90.97
    methyl butyrate 56.31

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction